[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C26H31FN2O4 — CID 156740379

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740379) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 156740379
• Molecular Formula: C26H31FN2O4
• Molecular Weight: 454.54 g/mol
• Exact Mass: 454.23
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• SMILES: COc1ccc(F)cc1-c1ccc2c(c1)OCC(C)(C)C2NC(=O)O[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H31FN2O4/c1-26(2)15-32-22-12-17(20-13-18(27)5-7-21(20)31-3)4-6-19(22)24(26)28-25(30)33-23-14-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
• InChIKey: HSEPBUZWKMWURX-MIHMCVIASA-N
• XLogP: 4.78
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.54
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740379) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is COc1ccc(F)cc1-c1ccc2c(c1)OCC(C)(C)C2NC(=O)O[C@@H]1CN2CCC1CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is HSEPBUZWKMWURX-MIHMCVIASA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-26(2)15-32-22-12-17(20-13-18(27)5-7-21(20)31-3)4-6-19(22)24(26)28-25(30)33-23-14-29-10-8-16(23)9-11-29/h4-7,12-13,16,23-24H,8-11,14-15H2,1-3H3,(H,28,30)/t23-,24?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 454.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).